(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one

C29H36N2O7 — CID 158224516

IUPAC(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CC[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO4.C13H15NO3/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h4-8,11,13-14,18H,3,9-10H2,1-2H3;3-7,11H,2,8-9H2,1H3/t11-,13-,14+;11-/m11/s1
InChIKeyGDQGDCYVPQSXGQ-VPRRDWGJSA-N
MW524.61 g/mol
LogP3.97
Rot. Bonds8

About (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one (PubChem CID 158224516) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
PubChem CID158224516
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CC[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO4.C13H15NO3/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h4-8,11,13-14,18H,3,9-10H2,1-2H3;3-7,11H,2,8-9H2,1H3/t11-,13-,14+;11-/m11/s1
InChIKeyGDQGDCYVPQSXGQ-VPRRDWGJSA-N
XLogP3.97
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(2R,4S,5R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethylheptane-1,3-dione
CID 10991632
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4R)-4-benzyl-3-[(2R,3S,5S)-3,5,6-trihydroxy-2-methylhexanoyl]-1,3-oxazolidin-2-one
CID 11782674
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-1-oxopentane-2-sulfonyl chloride
CID 87873148
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4S)-4-benzyl-3-[(2R)-2-(hydroxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 10016346
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(2S,3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethyl-3-hydroxyhexane-1,5-dione
CID 156527029

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one (CID 158224516) is (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one is CCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CC[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one?
The InChIKey is GDQGDCYVPQSXGQ-VPRRDWGJSA-N. The full InChI is InChI=1S/C16H21NO4.C13H15NO3/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h4-8,11,13-14,18H,3,9-10H2,1-2H3;3-7,11H,2,8-9H2,1H3/t11-,13-,14+;11-/m11/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one has a molecular weight of 524.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 158224516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).